CXZ LATTICE,NONEQUIV.ATOMS 8 15 B2/b MODE OF CALC=RELA unit=bohr 29.615788 20.815333 14.699046 90.000000 90.000000 83.120000 ATOM -1: X=0.69088000 Y=0.31499000 Z=0.11820000 MULT= 4 ISPLIT=15 -1: X=0.30912000 Y=0.68501000 Z=0.88180000 -1: X=0.30912000 Y=0.18501000 Z=0.11820000 -1: X=0.69088000 Y=0.81499000 Z=0.88180000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.11706000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.88294000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.49881000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.75000000 Z=0.50119000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.83996000 Y=0.02963000 Z=0.03163000 MULT= 4 ISPLIT=15 -4: X=0.16004000 Y=0.97037000 Z=0.96837000 -4: X=0.16004000 Y=0.47037000 Z=0.03163000 -4: X=0.83996000 Y=0.52963000 Z=0.96837000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.85310000 Y=0.14077000 Z=0.24712000 MULT= 4 ISPLIT=15 -5: X=0.14690000 Y=0.85923000 Z=0.75288000 -5: X=0.14690000 Y=0.35923000 Z=0.24712000 -5: X=0.85310000 Y=0.64077000 Z=0.75288000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.78353000 Y=0.41590000 Z=0.42592000 MULT= 4 ISPLIT=15 -6: X=0.21647000 Y=0.58410000 Z=0.57408000 -6: X=0.21647000 Y=0.08410000 Z=0.42592000 -6: X=0.78353000 Y=0.91590000 Z=0.57408000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.93497000 Y=0.55001000 Z=0.15464000 MULT= 4 ISPLIT=15 -7: X=0.06503000 Y=0.44999000 Z=0.84536000 -7: X=0.06503000 Y=0.94999000 Z=0.15464000 -7: X=0.93497000 Y=0.05001000 Z=0.84536000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.64862000 Y=0.15824000 Z=0.40921000 MULT= 4 ISPLIT=15 -8: X=0.35138000 Y=0.84176000 Z=0.59079000 -8: X=0.35138000 Y=0.34176000 Z=0.40921000 -8: X=0.64862000 Y=0.65824000 Z=0.59079000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000